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{
"id": "mp-720808",
"created_at": "2022-09-04T14:42:17.024898Z",
"structure_string": "H4 Ru12 C34 O34\n1.0\n8.230684 0.000000 0.000000\n-3.704505 10.531578 0.000000\n-2.189920 -1.766118 15.264485\nH Ru C O\n4 12 34 34\ndirect\n0.420234 0.724344 0.761527 H\n0.579766 0.275656 0.238473 H\n0.160280 0.702091 0.633876 H\n0.839720 0.297909 0.366124 H\n0.295256 0.750850 0.848061 Ru\n0.704744 0.249150 0.151939 Ru\n0.037102 0.497872 0.790441 Ru\n0.962898 0.502128 0.209559 Ru\n0.260400 0.979506 0.781421 Ru\n0.739600 0.020494 0.218579 Ru\n0.016866 0.723841 0.710972 Ru\n0.983134 0.276159 0.289028 Ru\n0.389082 0.837001 0.672467 Ru\n0.610918 0.162999 0.327533 Ru\n0.272336 0.583909 0.677685 Ru\n0.727664 0.416091 0.322315 Ru\n0.161427 0.760890 0.936241 C\n0.838573 0.239110 0.063759 C\n0.492800 0.892055 0.906529 C\n0.507200 0.107945 0.093471 C\n0.400705 0.641099 0.906271 C\n0.599295 0.358901 0.093729 C\n0.864443 0.356493 0.720079 C\n0.135557 0.643507 0.279921 C\n0.139824 0.387170 0.843655 C\n0.860176 0.612830 0.156345 C\n0.894099 0.496875 0.876714 C\n0.105901 0.503125 0.123286 C\n0.192851 0.087118 0.706005 C\n0.807149 0.912882 0.293995 C\n0.461592 0.119275 0.831338 C\n0.538408 0.880725 0.168662 C\n0.124578 0.009535 0.864530 C\n0.875422 0.990465 0.135470 C\n0.840213 0.577339 0.642003 C\n0.159787 0.422661 0.357997 C\n0.871604 0.742512 0.791466 C\n0.128396 0.257488 0.208534 C\n0.958581 0.834407 0.630188 C\n0.041419 0.165593 0.369812 C\n0.615582 0.952160 0.709920 C\n0.384418 0.047840 0.290080 C\n0.354602 0.938529 0.584538 C\n0.645398 0.061471 0.415462 C\n0.452402 0.706065 0.595039 C\n0.547598 0.293935 0.404961 C\n0.133238 0.448695 0.594176 C\n0.866762 0.551305 0.405824 C\n0.403857 0.484472 0.715403 C\n0.596143 0.515528 0.284597 C\n0.087356 0.765724 0.993795 O\n0.912644 0.234276 0.006205 O\n0.616652 0.960344 0.952917 O\n0.383348 0.039656 0.047083 O\n0.483717 0.589570 0.944515 O\n0.516283 0.410430 0.055485 O\n0.757611 0.269050 0.678009 O\n0.242389 0.730950 0.321991 O\n0.200242 0.316185 0.874476 O\n0.799758 0.683815 0.125524 O\n0.807923 0.492137 0.930258 O\n0.192077 0.507863 0.069742 O\n0.152966 0.157761 0.663106 O\n0.847034 0.842239 0.336894 O\n0.581216 0.208172 0.862376 O\n0.418784 0.791828 0.137624 O\n0.042361 0.032871 0.913354 O\n0.957639 0.967129 0.086646 O\n0.726053 0.502097 0.593872 O\n0.273947 0.497903 0.406128 O\n0.773433 0.750824 0.836556 O\n0.226567 0.249176 0.163444 O\n0.908170 0.887039 0.576177 O\n0.091830 0.112961 0.423823 O\n0.758252 0.020589 0.735046 O\n0.241748 0.979411 0.264954 O\n0.331822 0.999396 0.529062 O\n0.668178 0.000604 0.470938 O\n0.530981 0.691426 0.540726 O\n0.469019 0.308574 0.459274 O\n0.042814 0.363515 0.543184 O\n0.957186 0.636485 0.456816 O\n0.486771 0.422914 0.740701 O\n0.513229 0.577086 0.259299 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Ru",
"C",
"O"
],
"chemical_system": "C-H-O-Ru",
"density": 2.7223264021970066,
"density_atomic": 0.0634845072134873,
"volume": 1323.1574708065807,
"volume_molar": 9.486000639098595,
"formula_full": "H4 Ru12 C34 O34",
"formula_reduced": "H2Ru6(CO)17",
"formula_anonymous": "A2B6C17D17",
"energy": -679.86562681,
"energy_per_atom": -8.093638414404762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -656.50762681,
"band_gap": 1.5791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0087825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.037000Z",
"spacegroup": 2
},
{
"id": "mp-684783",
"created_at": "2022-09-04T14:42:21.124138Z",
"structure_string": "Na4 Pr8 Br18 N2 O2\n1.0\n11.826132 0.000000 0.000000\n0.000000 8.801057 0.000000\n0.000000 2.794213 9.442487\nNa Pr Br N O\n4 8 18 2 2\ndirect\n0.989564 0.719898 0.572780 Na\n0.512890 0.721154 0.572370 Na\n0.489564 0.280102 0.427220 Na\n0.012890 0.278846 0.427630 Na\n0.752159 0.906632 0.835762 Pr\n0.751964 0.893578 0.211148 Pr\n0.038277 0.794600 0.046931 Pr\n0.451920 0.799965 0.045733 Pr\n0.538277 0.205400 0.953068 Pr\n0.951920 0.200035 0.954267 Pr\n0.251964 0.106422 0.788852 Pr\n0.252159 0.093368 0.164238 Pr\n0.004789 0.992055 0.304588 Br\n0.498797 0.992892 0.304439 Br\n0.752410 0.853147 0.534162 Br\n0.249613 0.752638 0.854716 Br\n0.596383 0.617021 0.880663 Br\n0.903663 0.614275 0.877698 Br\n0.249730 0.733213 0.261159 Br\n0.589893 0.603323 0.309773 Br\n0.911465 0.600499 0.313576 Br\n0.089893 0.396677 0.690227 Br\n0.411465 0.399501 0.686424 Br\n0.749730 0.266787 0.738841 Br\n0.403663 0.385725 0.122302 Br\n0.096383 0.382979 0.119337 Br\n0.749613 0.247362 0.145284 Br\n0.252410 0.146853 0.465838 Br\n0.504789 0.007945 0.695412 Br\n0.998797 0.007108 0.695561 Br\n0.873703 0.942509 0.014691 N\n0.373703 0.057491 0.985309 N\n0.622780 0.943668 0.014548 O\n0.122780 0.056332 0.985452 O\n",
"nsites": 34,
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"elements": [
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"Pr",
"Br",
"N",
"O"
],
"chemical_system": "Br-N-Na-O-Pr",
"density": 4.591508728746407,
"density_atomic": 0.03459512989434816,
"volume": 982.7972926777366,
"volume_molar": 17.40748127956543,
"formula_full": "Na4 Pr8 Br18 N2 O2",
"formula_reduced": "Na2Pr4Br9NO",
"formula_anonymous": "ABC2D4E9",
"energy": -178.51371145,
"energy_per_atom": -5.250403277941176,
"energy_above_hull": null,
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"energy_uncorrected": -166.80571145,
"band_gap": 3.0999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.599000Z",
"spacegroup": 4
},
{
"id": "mp-1034491",
"created_at": "2022-09-04T14:42:21.021105Z",
"structure_string": "Sr1 Mg14 Cd1 O16\n1.0\n8.728580 0.000000 0.000000\n0.000000 8.728580 0.000000\n0.000000 0.000000 4.437758\nSr Mg Cd O\n1 14 1 16\ndirect\n0.000000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.259470 0.500000 Mg\n0.000000 0.740530 0.500000 Mg\n0.500000 0.245743 0.500000 Mg\n0.500000 0.754257 0.500000 Mg\n0.259470 0.000000 0.500000 Mg\n0.245743 0.500000 0.500000 Mg\n0.740530 0.000000 0.500000 Mg\n0.754257 0.500000 0.500000 Mg\n0.253155 0.253155 0.000000 Mg\n0.253155 0.746845 0.000000 Mg\n0.746845 0.253155 -0.000000 Mg\n0.746845 0.746845 -0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.269945 -0.000000 0.000000 O\n0.238264 0.500000 0.000000 O\n0.730055 0.000000 -0.000000 O\n0.761736 0.500000 -0.000000 O\n0.250432 0.250432 0.500000 O\n0.250432 0.749568 0.500000 O\n0.749568 0.250432 0.500000 O\n0.749568 0.749568 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.269945 -0.000000 O\n0.000000 0.730055 0.000000 O\n0.500000 0.238264 -0.000000 O\n0.500000 0.761736 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 3.9108423893139825,
"density_atomic": 0.09464532553489828,
"volume": 338.10438940484954,
"volume_molar": 6.362850701780801,
"formula_full": "Sr1 Mg14 Cd1 O16",
"formula_reduced": "SrMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -195.091202,
"energy_per_atom": -6.0966000625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -184.099202,
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"updated_at": "2021-11-28T01:35:43.622000Z",
"spacegroup": 123
},
{
"id": "mp-1232054",
"created_at": "2022-09-04T14:42:17.250493Z",
"structure_string": "La4 Mg2 Se8\n1.0\n0.000000 6.076240 6.076240\n6.076240 0.000000 6.076240\n6.076240 6.076240 0.000000\nLa Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.876821 0.876821 0.876821 Se\n0.369536 0.876821 0.876821 Se\n0.876821 0.369536 0.876821 Se\n0.876821 0.876821 0.369536 Se\n0.373179 0.373179 0.880464 Se\n0.373179 0.880464 0.373179 Se\n0.880464 0.373179 0.373179 Se\n0.373179 0.373179 0.373179 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "La-Mg-Se",
"density": 4.574059931283325,
"density_atomic": 0.0312027794930951,
"volume": 448.67797764933334,
"volume_molar": 19.300013837974422,
"formula_full": "La4 Mg2 Se8",
"formula_reduced": "La2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -78.76472167,
"energy_per_atom": -5.626051547857143,
"energy_above_hull": null,
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"energy_uncorrected": -74.98872167,
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"total_magnetization": 2.5e-06,
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"updated_at": "2021-11-28T01:35:32.312000Z",
"spacegroup": 227
},
{
"id": "mp-1203548",
"created_at": "2022-09-04T14:42:17.001212Z",
"structure_string": "Cd6 Se8 O24\n1.0\n9.535666 0.000000 0.000000\n0.000000 7.426734 0.000000\n0.000000 3.707368 8.732794\nCd Se O\n6 8 24\ndirect\n0.870642 0.382132 0.659237 Cd\n0.370642 0.117868 0.340763 Cd\n0.129358 0.617868 0.340763 Cd\n0.629358 0.882132 0.659237 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.500000 Cd\n0.884516 0.868499 0.884847 Se\n0.384516 0.631501 0.115153 Se\n0.115484 0.131501 0.115153 Se\n0.615484 0.368499 0.884847 Se\n0.165609 0.541966 0.705892 Se\n0.665609 0.958034 0.294108 Se\n0.834391 0.458034 0.294108 Se\n0.334391 0.041966 0.705892 Se\n0.862423 0.047181 0.698086 O\n0.362423 0.452819 0.301914 O\n0.137577 0.952819 0.301914 O\n0.637577 0.547181 0.698086 O\n0.733872 0.741004 0.901263 O\n0.233872 0.758996 0.098737 O\n0.266128 0.258996 0.098737 O\n0.766128 0.241004 0.901263 O\n0.025616 0.743560 0.870297 O\n0.525616 0.756440 0.129703 O\n0.974384 0.256440 0.129703 O\n0.474384 0.243560 0.870297 O\n0.085877 0.318696 0.783173 O\n0.585877 0.181304 0.216827 O\n0.914123 0.681304 0.216827 O\n0.414123 0.818696 0.783173 O\n0.020255 0.662954 0.590702 O\n0.520255 0.837046 0.409298 O\n0.979745 0.337046 0.409298 O\n0.479745 0.162954 0.590702 O\n0.264913 0.526665 0.555464 O\n0.764913 0.973335 0.444536 O\n0.735087 0.473335 0.444536 O\n0.235087 0.026665 0.555464 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Cd-O-Se",
"density": 4.538031471739684,
"density_atomic": 0.06144428301391918,
"volume": 618.4464711125644,
"volume_molar": 9.800978162013516,
"formula_full": "Cd6 Se8 O24",
"formula_reduced": "Cd3(SeO3)4",
"formula_anonymous": "A3B4C12",
"energy": -199.06571941,
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"updated_at": "2021-11-28T01:35:42.936000Z",
"spacegroup": 14
},
{
"id": "mp-707052",
"created_at": "2022-09-04T14:42:17.255278Z",
"structure_string": "Cu4 H48 Se4 N16 O16\n1.0\n11.105465 0.000000 0.000000\n0.000000 7.823406 0.000000\n0.000000 5.274468 10.929008\nCu H Se N O\n4 48 4 16 16\ndirect\n0.228142 0.718964 0.042792 Cu\n0.271858 0.718964 0.542792 Cu\n0.771858 0.281036 0.957208 Cu\n0.728142 0.281036 0.457208 Cu\n0.851413 0.812545 0.885839 H\n0.648587 0.812545 0.385839 H\n0.148587 0.187455 0.114161 H\n0.351413 0.187455 0.614161 H\n0.418387 0.074784 0.377430 H\n0.081613 0.074784 0.877430 H\n0.581613 0.925216 0.622570 H\n0.918387 0.925216 0.122570 H\n0.093386 0.099322 0.930320 H\n0.406614 0.099322 0.430320 H\n0.906614 0.900678 0.069680 H\n0.593386 0.900678 0.569680 H\n0.969333 0.575417 0.059105 H\n0.530667 0.575417 0.559105 H\n0.030667 0.424583 0.940895 H\n0.469333 0.424583 0.440895 H\n0.045007 0.706575 0.170129 H\n0.454993 0.706575 0.670129 H\n0.954993 0.293425 0.829871 H\n0.545007 0.293425 0.329871 H\n0.131163 0.518812 0.246913 H\n0.368837 0.518812 0.746913 H\n0.868837 0.481188 0.753087 H\n0.631163 0.481188 0.253087 H\n0.327781 0.017967 0.885868 H\n0.172219 0.017967 0.385868 H\n0.672219 0.982033 0.114132 H\n0.827781 0.982033 0.614132 H\n0.271181 0.910097 0.806746 H\n0.228819 0.910097 0.306746 H\n0.728819 0.089903 0.193254 H\n0.771181 0.089903 0.693254 H\n0.393904 0.827671 0.888658 H\n0.106096 0.827671 0.388658 H\n0.606096 0.172329 0.111342 H\n0.893904 0.172329 0.611342 H\n0.383874 0.496570 0.184036 H\n0.116126 0.496570 0.684036 H\n0.616126 0.503430 0.815964 H\n0.883874 0.503430 0.315964 H\n0.339507 0.611567 0.262460 H\n0.160493 0.611567 0.762460 H\n0.660493 0.388433 0.737540 H\n0.839507 0.388433 0.237540 H\n0.437929 0.707403 0.151134 H\n0.062071 0.707403 0.651134 H\n0.562071 0.292597 0.848866 H\n0.937929 0.292597 0.348866 H\n0.330877 0.285277 0.022581 Se\n0.169123 0.285277 0.522581 Se\n0.669123 0.714723 0.977419 Se\n0.830877 0.714723 0.477419 Se\n0.032132 0.488531 0.120541 N\n0.467868 0.488531 0.620541 N\n0.967868 0.511469 0.879459 N\n0.532132 0.511469 0.379459 N\n0.095356 0.602498 0.162819 N\n0.404644 0.602498 0.662819 N\n0.904644 0.397502 0.837181 N\n0.595356 0.397502 0.337181 N\n0.311063 0.886948 0.887965 N\n0.188937 0.886948 0.387965 N\n0.688937 0.113052 0.112035 N\n0.811063 0.113052 0.612035 N\n0.360349 0.628507 0.176151 N\n0.139651 0.628507 0.676151 N\n0.639651 0.371493 0.823849 N\n0.860349 0.371493 0.323849 N\n0.215406 0.108813 0.107119 O\n0.284594 0.108813 0.607119 O\n0.784594 0.891187 0.892881 O\n0.715406 0.891187 0.392881 O\n0.251296 0.483922 0.958204 O\n0.248704 0.483922 0.458204 O\n0.748704 0.516078 0.041796 O\n0.751296 0.516078 0.541796 O\n0.429536 0.276017 0.126962 O\n0.070464 0.276017 0.626962 O\n0.570464 0.723983 0.873038 O\n0.929536 0.723983 0.373038 O\n0.387800 0.212927 0.924297 O\n0.112200 0.212927 0.424297 O\n0.612200 0.787073 0.075703 O\n0.887800 0.787073 0.575703 O\n",
"nsites": 88,
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"elements": [
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"H",
"Se",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Se",
"density": 1.9210420605828717,
"density_atomic": 0.09267643338073314,
"volume": 949.5402098447031,
"volume_molar": 6.498028182914478,
"formula_full": "Cu4 H48 Se4 N16 O16",
"formula_reduced": "CuH12Se(NO)4",
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"energy": -448.48211258,
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"band_gap": 0.4980000000000001,
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"updated_at": "2021-11-28T01:35:44.199000Z",
"spacegroup": 14
},
{
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